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CHANGELOG.md

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Latest Changes

Breaking Changes

  • cuet.TensorProduct and cuet.EquivariantTensorProduct now require inputs to be of shape (batch_size, dim) or (1, dim). Inputs of dimension (dim,) are no more allowed.
  • cuet.TensorProduct and cuet.EquivariantTensorProduct are no more variadic functions. They now require a list of torch.Tensor as input.
  • cuex.IrrepsArray is an alias for cuex.RepArray.
  • cuex.RepArray.irreps and cuex.RepArray.segments are not functions anymore. They are now properties.
  • cuex.IrrepsArray.is_simple is replaced by cuex.RepArray.is_irreps_array.
  • The function cuet.spherical_harmonics is replaced by the Torch Module cuet.SphericalHarmonics. This was done to allow the use of torch.jit.script and torch.compile.

Added

  • Support of torch.jit.script and torch.compile. Known issue: the export in c++ is not working.
  • Add cue.IrrepsAndLayout: A simple class that inherits from cue.Rep and contains a cue.Irreps and a cue.IrrepsLayout.
  • Add cuex.RepArray for representing an array of any kind of representations (not only irreps like before with cuex.IrrepsArray).

Fixed

  • Add support for empty batch dimension in cuet (cuequivariance_torch).

0.1.0 (2024-11-18)

  • Beta version of cuEquivariance released.